CID 63338

Cloroqualone

Structural Information

Molecular Formula

C₁₆H₁₂Cl₂N₂O

SMILES

CCC1=NC2=CC=CC=C2C(=O)N1C3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C16H12Cl2N2O/c1-2-14-19-13-9-4-3-6-10(13)16(21)20(14)15-11(17)7-5-8-12(15)18/h3-9H,2H2,1H3

InChIKey

SONHVLIDLXLSOL-UHFFFAOYSA-N

Compound name

3-(2,6-dichlorophenyl)-2-ethylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 138
Patents: 318.03265 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.039926	168.5
[M+Na]+	341.021868	181.4
[M-H]-	317.025374	173.1
[M+NH4]+	336.066473	183.1
[M+K]+	356.995808	173.4
[M+H-H2O]+	301.029910	160.0
[M+HCOO]-	363.030851	179.6
[M+CH3COO]-	377.046501	180.2
[M+Na-2H]-	339.007316	173.4
[M]+	318.03210142	173.8
[M]-	318.03319858	173.8

Literature stripe

literature stripe

Patent stripe

patents stripe